Formation of Mn{sub 3}O{sub 4}(001) on MnO(001): Surface and interface structural stability

Journal Article · Mon Oct 15 04:00:00 EDT 2007 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.76.165428· OSTI ID:21052736

Bayer, Veronika; Podloucky, Raimund; Franchini, Cesare; Allegretti, Francesco; Xu, Bo; Parteder, Georg; Ramsey, Michael G; Surnev, Svetlozar; Netzer, Falko P ^[1]

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1. Institut fuer Physikalische Chemie and Center for Computational Materials Science, Universitaet Wien, Sensengasse 8/7, A-1090 Vienna (Austria)

X-ray absorption and photoemission spectroscopies, high-resolution electron energy loss spectroscopy, spot profile analysis low energy electron diffraction, and density functional theory calculations are employed to study the growth of (001) oriented Mn{sub 3}O{sub 4} surfaces on a Pd(100)-supported MnO(001) substrate, with the Hausmannite planar lattice constants aligned along the [110] direction of the underlying MnO(001) support. We show that despite the rather large lattice mismatch, abrupt interfaces may exist between rocksalt MnO and Hausmannite. We argue that this process is facilitated by the relatively low computed strain energy and we propose realistic models for the interface. An atop site registry between the Mn(O) atoms of the oxygen rich Mn{sub 3}O{sub 4} termination and the MnO(001) O(Mn) atoms underneath is found to be the energetically most favorable configuration. The significant planar expansion is accompanied by a large compression of the Mn{sub 3}O{sub 4} vertical lattice constant, yielding structural distortion of the O-Mn-O octahedral axis. Spot profile analysis low energy electron diffraction experiments show that the conversion reaction proceeds easily in both directions, thus indicating the reversible redox character of the transition.

• OSTI ID: 21052736
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 16 Vol. 76; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
CRYSTAL DEFECTS
DENSITY FUNCTIONAL METHOD
ELECTRON DIFFRACTION
ELECTRONS
ENERGY-LOSS SPECTROSCOPY
FERRIMAGNETIC MATERIALS
INTERFACES
LATTICE PARAMETERS
MANGANESE OXIDES
OXIDATION
OXYGEN
PALLADIUM
PHOTOELECTRON SPECTROSCOPY
PHOTOEMISSION
SUBSTRATES
SURFACE ENERGY
SURFACES
X RADIATION
X-RAY SPECTRA